trisodium 4-butoxycarbonyl-1-methyl-5-phenyl-heptane-1,2,3-tricarboxylate

Systemtic Name: trisodium 4-butoxycarbonyl-1-methyl-5-phenyl-heptane-1,2,3-tricarboxylate Openeye Name: trisodium 4-butoxycarbonyl-1-methyl-5-phenyl-heptane-1,2,3-tricarboxylate CAS Name: trisodium 4-[butoxy(oxo)methyl]-1-methyl-5-phenylheptane-1,2,3-tricarboxylate IUPAC Name: trisodium 4-butoxycarbonyl-1-methyl-5-phenylheptane-1,2,3-tricarboxylate Traditional Name: trisodium 4-butoxycarbonyl-1-methyl-5-phenyl-heptane-1,2,3-tricarboxylate Formula: C22H27Na3O8 MolecularWeight: 488.41429

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC(=O)C(C(CC)C1=CC=CC=C1)C(C(C(C)C(=O)[O-])C(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+]

Isomeric SMILES

CCCCOC(=O)C(C(CC)C1=CC=CC=C1)C(C(C(C)C(=O)[O-])C(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+]

InChI

InChI=1S/C22H30O8.3Na/c1-4-6-12-30-22(29)17(15(5-2)14-10-8-7-9-11-14)18(21(27)28)16(20(25)26)13(3)19(23)24;;;/h7-11,13,15-18H,4-6,12H2,1-3H3,(H,23,24)(H,25,26)(H,27,28);;;/q;3*+1/p-3